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NCID-ZINC04962249

 MMsINC code: MMs02418917
Type: Ionized
Formula: C10H6O4-2
SMILES:   O=C([O-])C1=CC=CC=CC=C1C(=O)[O-]
InChI:   InChI=1/C10H8O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h1-6H,(H,11,12)(H,13,14)/p-2/b2-1-,3-1-,4-2-,5-3-,6-4?,7-5?,8-6-,8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.154 g/mol  logS: -2.29442  SlogP: -1.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.360213  Sterimol/B1: 3.29188  Sterimol/B2: 3.72339  Sterimol/B3: 4.02179
  Sterimol/B4: 5.42295  Sterimol/L: 9.37914 
 
 Surface and Volume Properties
  Accessible surface: 342.781  Positive charged surface: 138.753  Negative charged surface: 204.027  Volume: 167.875
  Hydrophobic surface: 183.992  Hydrophilic surface: 158.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02418916
NCID-ZINC04962249